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OTAVA-ZINC05376355

 MMsINC code: MMs02595792
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S\1\C(=C\c2ccc(O)cc2)\C(=O)N/C/1=N/c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C20H21N3O2S/c1-3-23(4-2)16-9-7-15(8-10-16)21-20-22-19(25)18(26-20)13-14-5-11-17(24)12-6-14/h5-13,24H,3-4H2,1-2H3,(H,21,22,25)/b18-13-

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Potential Energy
Epot(MMFF94)=94.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.22917  SlogP: 4.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987859  Sterimol/B1: 2.15553  Sterimol/B2: 4.97084  Sterimol/B3: 6.61242
  Sterimol/B4: 7.4142  Sterimol/L: 15.4081 
 
 Surface and Volume Properties
  Accessible surface: 638.597  Positive charged surface: 396.949  Negative charged surface: 241.649  Volume: 353.25
  Hydrophobic surface: 415.55  Hydrophilic surface: 223.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.